(3R,4S)-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

C18H24ClN5O2 — CID 120922738

IUPAC(3R,4S)-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCNC(=O)c1ccc(CNC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1.Cl
InChIInChI=1S/C18H23N5O2.ClH/c1-19-17(24)13-5-3-12(4-6-13)7-21-18(25)16-10-20-9-15(16)14-8-22-23(2)11-14;/h3-6,8,11,15-16,20H,7,9-10H2,1-2H3,(H,19,24)(H,21,25);1H/t15-,16+;/m1./s1
InChIKeyVKKPHVMEKMAUHR-RCPFAERMSA-N
MW377.88 g/mol
LogP0.82
Rot. Bonds5

About (3R,4S)-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

(3R,4S)-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120922738) has the molecular formula C18H24ClN5O2 and a molecular weight of 377.88 g/mol. Its IUPAC name is (3R,4S)-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
PubChem CID120922738
Molecular FormulaC18H24ClN5O2
Molecular Weight377.88 g/mol
Exact Mass377.16
IUPAC Name(3R,4S)-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCNC(=O)c1ccc(CNC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1.Cl
InChIInChI=1S/C18H23N5O2.ClH/c1-19-17(24)13-5-3-12(4-6-13)7-21-18(25)16-10-20-9-15(16)14-8-22-23(2)11-14;/h3-6,8,11,15-16,20H,7,9-10H2,1-2H3,(H,19,24)(H,21,25);1H/t15-,16+;/m1./s1
InChIKeyVKKPHVMEKMAUHR-RCPFAERMSA-N
XLogP0.82
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.88
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-N-[(4-bromophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120921136
(3R,4S)-N-[[4-(ethoxymethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120923555
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 120942144
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(4-phenoxyphenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120924527
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120924767
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(4-propoxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 120922967
(3R,4S)-N-[(4-fluoro-3-methylphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120920516
(3R,4S)-N-[[4-(ethylsulfamoyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120937469
(3R,4S)-N-[(4-bromo-3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120928577
methyl 5-[[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]methyl]furan-2-carboxylate;hydrochloride
CID 120932871
(3R,4S)-N-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120920996
(3R,4S)-N-(4-ethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917504

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (CID 120922738) is (3R,4S)-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is CNC(=O)c1ccc(CNC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1.Cl.
What is the InChIKey of (3R,4S)-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is VKKPHVMEKMAUHR-RCPFAERMSA-N. The full InChI is InChI=1S/C18H23N5O2.ClH/c1-19-17(24)13-5-3-12(4-6-13)7-21-18(25)16-10-20-9-15(16)14-8-22-23(2)11-14;/h3-6,8,11,15-16,20H,7,9-10H2,1-2H3,(H,19,24)(H,21,25);1H/t15-,16+;/m1./s1.
What are the key properties of (3R,4S)-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
(3R,4S)-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 377.88 g/mol, XLogP of 0.82, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120922738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).